25202709
  -OEChem-09042107563D

 60 62  0     1  0  0  0  0  0999 V2000
    1.2995    2.7218   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251   -2.4870    0.4052 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7405    0.3366   -0.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1337   -2.3266   -0.5244 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868   -4.0226    0.6532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2986    1.0602    0.6820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6739   -0.2624   -0.0142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3746    2.1160    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0562   -0.7765    0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692    1.5290    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055   -1.3175    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1069    0.3052    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991    0.9289    2.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161    0.4981   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7864    1.6087    0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8049   -0.8654   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5277   -0.1577    0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4408    0.9032   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181   -1.8185   -0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8630    2.3405   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4463   -0.0503   -0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1886   -0.3268   -0.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362   -1.4080   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4510    2.7404   -1.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8543    2.6839    0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5746   -3.2599   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5725   -0.8962   -0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7359   -0.2230   -0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0917   -0.8550   -0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7535    1.2808   -0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228   -0.0883   -1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2214    2.4808   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731    2.9912    0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9944   -1.2520    1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3726   -1.5601   -0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1574    0.6693    2.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1328    1.8733    2.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283    0.1669    2.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5732    2.3585    0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5592   -1.0972    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0979    0.5658    1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    3.1000   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1920    0.6156   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6059   -1.0232   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572    2.4880   -2.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132    3.8245   -1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4150    2.2779   -1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0071    3.7693    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4636    2.3677    1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8462    2.2435    0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8772   -3.6335   -0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6134   -1.9829   -0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2907   -0.4608   -0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7959   -3.2338   -0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7324   -0.5759   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5708   -0.5289    0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0263   -1.9478   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7750    1.7517   -0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1788    1.6073   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3803    1.6812    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 21  1  0  0  0  0
  3 53  1  0  0  0  0
  4 23  1  0  0  0  0
  4 54  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  0  0  0  0
  8 15  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 39  1  0  0  0  0
 16 19  2  0  0  0  0
 17 22  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 19 26  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 22 27  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  2  0  0  0  0
 27 52  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25202709

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
59
58
9
43
29
55
40
30
61
24
47
32
50
27
56
44
19
15
36
74
7
28
66
67
37
51
60
45
54
16
26
49
20
57
11
63
70
6
39
48
38
21
41
71
72
5
68
22
10
12
46
53
69
62
33
34
65
64
2
4
31
17
8
73
42
25
3
13
18
23
52
14
35

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 0.42
11 0.42
12 -0.28
14 0.09
15 -0.29
16 0.09
17 0.14
18 -0.14
19 0.09
2 -0.57
20 0.14
21 0.08
22 0.14
23 0.08
26 0.42
27 -0.29
28 -0.28
29 0.14
3 -0.53
30 0.14
39 0.15
4 -0.53
5 -0.57
51 0.06
52 0.15
53 0.45
54 0.45
6 0.06
7 0.06
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 acceptor
3 20 24 25 hydrophobe
3 28 29 30 hydrophobe
6 14 16 18 19 21 23 rings
6 6 7 10 11 14 16 rings
6 6 7 8 9 12 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
168

> <PUBCHEM_CONFORMER_ID>
0180901500000001

> <PUBCHEM_MMFF94_ENERGY>
100.3252

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.789

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18267302032970329417
10299344 5 18202565086714169463
10411042 1 18049440340983225786
10595046 47 18341614798497662705
10673678 19 18043824288321255925
10693767 8 18129391406321986246
10967382 1 18410583864488803056
11135609 187 18338516468682151041
11408170 132 18336826404068848917
11578080 2 13480282572991477932
11719270 70 18409725196587385234
12236239 1 17917996083876737417
12788726 201 17561092393017955057
12838862 33 18339353167641123252
13140716 1 18410577327638412042
13533116 47 18343581845825963665
13540713 5 18128269891101661081
1361 2 18408605885134104561
13617811 41 18339355374848580081
14117953 113 18335144237124898132
14170010 4 18335983146968452525
14294032 229 16199052522163148075
14675020 138 18270384097106174058
15082195 135 18114475538605560764
15119646 104 18343305847407133633
15183329 4 18410571761366103353
15276724 80 18337389336942569141
15439362 3 17980195615242688649
15483637 11 18122344855190296999
16993438 75 17972604552704966675
17134984 74 18408884057708745891
17492 89 17983299222544261638
18608769 82 18189619514203094715
18681886 176 18201435823442239418
19319366 153 18341323465875078510
20028762 73 18130506336085918935
20157964 124 18408041827163374087
20554085 129 18058717148066480616
20715895 44 18262236732781623268
21267235 1 18272092656023109319
21285901 2 17821725018253309844
221357 26 18409164390355615325
22149856 69 18339657710886609947
23522609 53 17987262013671336585
23559900 14 18408324414446937376
24771750 20 17392214206221113037
25147074 1 18059305271018278801
255183 451 18055642711613199638
27425 322 16806451494512906040
3004659 81 18408882910851705267
335352 9 18410582791037162398
350125 39 18339089198692518408
3633792 109 18412269441173089436
4073 2 18114747140006092059
4098825 35 18334573500437687477
4149490 64 18259983786523361803
439807 62 18411417281549793159
46194498 28 17894910750213703861
484989 97 18337121175299040938
57527295 17 17316482791230072714
59755656 215 18408886252373230317
70251023 43 18265614282241761962

> <PUBCHEM_SHAPE_MULTIPOLES>
588.04
18.02
3.41
1.06
44.33
1.57
0.22
0.17
-6.28
-6.1
0.04
-0.22
-0.43
-0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
1264.508

> <PUBCHEM_SHAPE_VOLUME>
322.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$